Navigation

HEAS Data Platform · Materials Science Database

In2GaO

Alexandria ALEX

Alex-ID: agm002873993 · Space group: I-42d (#122)

Basic Information

Formula
In2GaO
Alex-ID
agm002873993
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
187.62
ų
Cell a
5.7228
Å
Cell b
5.7228
Å
Cell c
7.0139
Å
α angle
65.92
°
β angle
65.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2GaO
O
2.00 · 25.0%
Ga
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4011
eV/atom
Formation energy
-0.5616
eV/atom
Corrected total energy
-31.5466
eV
Raw total energy
-30.1420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

GaO In

Computed at

2017-02-22 15:21:24

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002873993).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002873993
data_agm002873993
_cell_length_a     5.72279
_cell_length_b     5.72279
_cell_length_c     7.01393
_cell_angle_alpha  65.92331
_cell_angle_beta   65.92331
_cell_angle_gamma  90.00000
_cell_volume       187.62260
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  In1 In 0.55683 0.12500 0.25000 1.00000
  In2 In 0.19317 0.62500 0.25000 1.00000
  In3 In 0.37500 0.44317 0.75000 1.00000
  In4 In 0.87500 0.80683 0.75000 1.00000
Get direct link